(2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one

C9H11ClO2 — CID 11030541

IUPAC(2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one
SMILESCC/C=C/[C@H]1OC(=O)C=C[C@@H]1Cl
InChIInChI=1S/C9H11ClO2/c1-2-3-4-8-7(10)5-6-9(11)12-8/h3-8H,2H2,1H3/b4-3+/t7-,8+/m0/s1
InChIKeyKPKKTAAEWKFUCJ-XMYQNILUSA-N
MW186.64 g/mol
LogP2.04
Rot. Bonds2

About (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one

(2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one (PubChem CID 11030541) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one
PubChem CID11030541
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one
SMILESCC/C=C/[C@H]1OC(=O)C=C[C@@H]1Cl
InChIInChI=1S/C9H11ClO2/c1-2-3-4-8-7(10)5-6-9(11)12-8/h3-8H,2H2,1H3/b4-3+/t7-,8+/m0/s1
InChIKeyKPKKTAAEWKFUCJ-XMYQNILUSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 11355554
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CID 24973532
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
ethyl (E,4R,5R)-6-chloro-5-hydroxy-4-methylhex-2-enoate
CID 89758185
(2S)-2-[(E)-pent-2-enyl]-2,3-dihydropyran-6-one
CID 132201206
Tuberolactone
CID 13111046
ethyl (E)-4-chlorohept-2-enoate
CID 20288692
Ethyl 7-chlorohept-2-enoate
CID 11469562
ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate
CID 24881637
ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate
CID 102190576
(2R)-2-[(E)-pent-1-enyl]-2,3-dihydropyran-6-one
CID 135012471

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one (CID 11030541) is (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one is CC/C=C/[C@H]1OC(=O)C=C[C@@H]1Cl.
What is the InChIKey of (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one?
The InChIKey is KPKKTAAEWKFUCJ-XMYQNILUSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-2-3-4-8-7(10)5-6-9(11)12-8/h3-8H,2H2,1H3/b4-3+/t7-,8+/m0/s1.
What are the key properties of (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one?
(2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one has a molecular weight of 186.64 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-but-1-enyl]-3-chloro-2,3-dihydropyran-6-one is sourced from PubChem (CID 11030541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).